2-(6-ethyl-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)acetonitrile

C13H16N2O — CID 82142924

IUPAC2-(6-ethyl-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)acetonitrile
SMILESCCc1ccc2c(c1)N(CC#N)CC(C)O2
InChIInChI=1S/C13H16N2O/c1-3-11-4-5-13-12(8-11)15(7-6-14)9-10(2)16-13/h4-5,8,10H,3,7,9H2,1-2H3
InChIKeySOHYAINFYIJULX-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.36
Rot. Bonds2

About 2-(6-ethyl-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)acetonitrile

2-(6-ethyl-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)acetonitrile (PubChem CID 82142924) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 2-(6-ethyl-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)acetonitrile.

Molecular Properties

Compound Name2-(6-ethyl-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)acetonitrile
PubChem CID82142924
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name2-(6-ethyl-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)acetonitrile
SMILESCCc1ccc2c(c1)N(CC#N)CC(C)O2
InChIInChI=1S/C13H16N2O/c1-3-11-4-5-13-12(8-11)15(7-6-14)9-10(2)16-13/h4-5,8,10H,3,7,9H2,1-2H3
InChIKeySOHYAINFYIJULX-UHFFFAOYSA-N
XLogP2.36
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

2-(6-ethyl-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanamine
CID 82142287
(2,4-dimethyl-2,3-dihydro-1,4-benzoxazin-6-yl)methanamine
CID 82096688
4-[(4-chlorophenyl)methyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-6-amine
CID 82025211
(6-ethyl-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanamine
CID 82276463
2-(2-phenyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl)acetonitrile
CID 82142922
2-methyl-6-(piperidin-3-ylmethyl)-4-propyl-2,3-dihydro-1,4-benzoxazine
CID 82340228
2-(6-ethyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl)acetic acid
CID 82142565
1-(2-methyl-4-propyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethanol
CID 82354946
6-ethyl-2-methyl-3,4-dihydro-2H-chromene
CID 143125132
6-ethyl-4-methyl-2,3-dihydro-1,4-benzoxazine-3-carbonitrile
CID 84619871
4-ethyl-N,2-dimethyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
CID 82355252
1-[6-(aminomethyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 82096690

Frequently Asked Questions

What is the IUPAC name of 2-(6-ethyl-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)acetonitrile?
The IUPAC name of 2-(6-ethyl-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)acetonitrile (CID 82142924) is 2-(6-ethyl-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)acetonitrile.
What is the SMILES notation for 2-(6-ethyl-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)acetonitrile?
The canonical SMILES for 2-(6-ethyl-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)acetonitrile is CCc1ccc2c(c1)N(CC#N)CC(C)O2.
What is the InChIKey of 2-(6-ethyl-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)acetonitrile?
The InChIKey is SOHYAINFYIJULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-3-11-4-5-13-12(8-11)15(7-6-14)9-10(2)16-13/h4-5,8,10H,3,7,9H2,1-2H3.
What are the key properties of 2-(6-ethyl-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)acetonitrile?
2-(6-ethyl-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)acetonitrile has a molecular weight of 216.28 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-ethyl-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)acetonitrile is sourced from PubChem (CID 82142924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).